N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine

C12H18ClNO3 — CID 65365160

IUPACN-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCOC)c(Cl)c1
InChIInChI=1S/C12H18ClNO3/c1-15-6-5-14-8-10-3-4-12(11(13)7-10)17-9-16-2/h3-4,7,14H,5-6,8-9H2,1-2H3
InChIKeyDADGWBODWGCBKJ-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.06
Rot. Bonds8

About N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 65365160) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID65365160
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC NameN-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCOC)c(Cl)c1
InChIInChI=1S/C12H18ClNO3/c1-15-6-5-14-8-10-3-4-12(11(13)7-10)17-9-16-2/h3-4,7,14H,5-6,8-9H2,1-2H3
InChIKeyDADGWBODWGCBKJ-UHFFFAOYSA-N
XLogP2.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
2-methoxy-N-[[4-methoxy-3-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65364721
2-[2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]ethoxy]ethanol
CID 63057204
3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899405
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63056352
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 63057712
N-[(8-chloro-5-methoxynaphthalen-2-yl)methyl]-2-methoxyethanamine;hydrochloride
CID 90673364
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine (CID 65365160) is N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(OCOC)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is DADGWBODWGCBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-15-6-5-14-8-10-3-4-12(11(13)7-10)17-9-16-2/h3-4,7,14H,5-6,8-9H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 259.73 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65365160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).